CID 5053971

3-bromo-cyclopentanecarboxylic acid

Structural Information

Molecular Formula

SMILES

C1CC(CC1C(=O)O)Br

InChI

InChI=1S/C6H9BrO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3H2,(H,8,9)

InChIKey

LATBCFLVKUVJLV-UHFFFAOYSA-N

Compound name

3-bromocyclopentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 191.97859 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	192.98587	136.9
[M+Na]+	214.96781	147.3
[M-H]-	190.97131	141.7
[M+NH4]+	210.01241	160.8
[M+K]+	230.94175	137.3
[M+H-H2O]+	174.97585	137.9
[M+HCOO]-	236.97679	155.9
[M+CH3COO]-	250.99244	176.6
[M+Na-2H]-	212.95326	140.9
[M]+	191.97804	152.1
[M]-	191.97914	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe